#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1101170.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1101170
_chemical_formula_sum  'C24 H118 Al6 Fe3 N16 O65 P12'
_chemical_formula_weight  2372.41
_symmetry_cell_setting  cubic
_symmetry_space_group_name_H-M  'I -4 3 m'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z'
 '-x, y, -z'
 'x, -y, -z'
 'z, x, y'
 'z, -x, -y'
 '-z, -x, y'
 '-z, x, -y'
 'y, z, x'
 '-y, z, -x'
 'y, -z, -x'
 '-y, -z, x'
 'y, x, z'
 '-y, -x, z'
 'y, -x, -z'
 '-y, x, -z'
 'x, z, y'
 '-x, z, -y'
 '-x, -z, y'
 'x, -z, -y'
 'z, y, x'
 'z, -y, -x'
 '-z, y, -x'
 '-z, -y, x'
 'x+1/2, y+1/2, z+1/2'
 '-x+1/2, -y+1/2, z+1/2'
 '-x+1/2, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z+1/2'
 'z+1/2, x+1/2, y+1/2'
 'z+1/2, -x+1/2, -y+1/2'
 '-z+1/2, -x+1/2, y+1/2'
 '-z+1/2, x+1/2, -y+1/2'
 'y+1/2, z+1/2, x+1/2'
 '-y+1/2, z+1/2, -x+1/2'
 'y+1/2, -z+1/2, -x+1/2'
 '-y+1/2, -z+1/2, x+1/2'
 'y+1/2, x+1/2, z+1/2'
 '-y+1/2, -x+1/2, z+1/2'
 'y+1/2, -x+1/2, -z+1/2'
 '-y+1/2, x+1/2, -z+1/2'
 'x+1/2, z+1/2, y+1/2'
 '-x+1/2, z+1/2, -y+1/2'
 '-x+1/2, -z+1/2, y+1/2'
 'x+1/2, -z+1/2, -y+1/2'
 'z+1/2, y+1/2, x+1/2'
 'z+1/2, -y+1/2, -x+1/2'
 '-z+1/2, y+1/2, -x+1/2'
 '-z+1/2, -y+1/2, x+1/2'
_cell_length_a  16.77050(10)
_cell_length_b  16.77050(10)
_cell_length_c  16.77050(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  4716.70(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.670
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 1.0000 0.5000 0.5000 0.0173(3) Uani 1 8 d S . .
Al2 Al 1.0000 0.5000 0.7500 0.01844(19) Uiso 0.50 4 d SP . .
Fe2 Fe 1.0000 0.5000 0.7500 0.01844(19) Uiso 0.50 4 d SP . .
P P 0.93327(4) 0.37690(3) 0.62310(3) 0.02058(18) Uani 1 2 d S . .
O1 O 0.84816(14) 0.35684(11) 0.64316(11) 0.0401(6) Uani 1 2 d S . .
O2 O 0.98002(11) 0.40658(12) 0.69634(10) 0.0389(4) Uani 1 1 d . . .
O3 O 0.93621(14) 0.44192(9) 0.55808(9) 0.0333(5) Uani 1 2 d S . .
N1 N 0.80089(15) 0.19911(15) 0.80089(15) 0.0247(8) Uani 1 6 d S . .
C1 C 0.8223(3) 0.1268(3) 0.7563(3) 0.0338(8) Uani 0.50 1 d P . .
C2 C 1.1733(2) 0.35709(14) 0.64291(14) 0.0361(6) Uani 1 2 d S . .
N2 N 0.80435(13) 0.37413(16) 0.80435(13) 0.0344(6) Uani 1 2 d S . .
O1W O 1.0000 1.0000 1.0000 0.138(9) Uani 1 24 d S . .
O2W O 1.0934(5) 0.0934(5) 0.9066(5) 0.119(4) Uani 1 6 d S . .
O3W O 0.7394(5) 0.4462(5) 0.5538(5) 0.297(10) Uani 1 2 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Al1 0.0165(6) 0.0177(4) 0.0177(4) 0.000 0.000 0.000
P 0.0191(3) 0.0213(2) 0.0213(2) -0.0009(2) 0.00120(15) -0.00120(15)
O1 0.0225(9) 0.0489(9) 0.0489(9) 0.0161(11) 0.0060(6) -0.0060(6)
O2 0.0350(9) 0.0528(10) 0.0290(7) -0.0151(7) -0.0066(6) 0.0088(7)
O3 0.0320(10) 0.0339(6) 0.0339(6) 0.0114(9) 0.0035(5) -0.0035(5)
N1 0.0247(8) 0.0247(8) 0.0247(8) -0.0019(8) 0.0019(8) -0.0019(8)
C1 0.041(2) 0.0242(17) 0.037(2) -0.0046(15) 0.0047(16) 0.0013(17)
C2 0.0365(15) 0.0359(9) 0.0359(9) 0.0024(12) -0.0088(9) 0.0088(9)
N2 0.0390(8) 0.0250(11) 0.0390(8) -0.0073(8) 0.0046(11) -0.0073(8)
O1W 0.138(9) 0.138(9) 0.138(9) 0.000 0.000 0.000
O2W 0.119(4) 0.119(4) 0.119(4) -0.001(4) -0.001(4) 0.001(4)
O3W 0.068(4) 0.411(16) 0.411(16) 0.255(16) -0.034(4) 0.034(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O3 1.744(2) 2_765 ?
Al1 O3 1.744(2) 4_566 ?
Al1 O3 1.744(2) . ?
Al1 O3 1.744(2) 3_756 ?
Al2 O2 1.8375(18) . ?
Al2 O2 1.8375(18) 40_646 ?
Al2 O2 1.8375(18) 39_566 ?
Al2 O2 1.8375(18) 2_765 ?
Fe2 O2 1.8375(18) . ?
Fe2 O2 1.8375(18) 40_646 ?
Fe2 O2 1.8375(18) 39_566 ?
Fe2 O2 1.8375(18) 2_765 ?
P O1 1.505(2) . ?
P O2 1.5398(17) . ?
P O2 1.5398(17) 20_566 ?
P O3 1.543(2) . ?
N1 C1 1.470(4) 20_566 ?
N1 C1 1.470(4) 12_665 ?
N1 C1 1.470(4) . ?
N1 C1 1.470(4) 21 ?
N1 C1 1.470(4) 14_665 ?
N1 C1 1.470(4) 6_566 ?
C1 C1 1.206(10) 14_665 ?
C1 C2 1.533(5) 33_544 ?
C1 C1 1.567(9) 21 ?
C2 N2 1.482(5) 34_646 ?
C2 C1 1.533(5) 46_556 ?
C2 C1 1.533(5) 29_545 ?
N2 C2 1.482(5) 31_665 ?